5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C26H28ClFN2O6 — CID 158090191

About 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 158090191) has the molecular formula C26H28ClFN2O6 and a molecular weight of 518.97 g/mol. Its IUPAC name is 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• PubChem CID: 158090191
• Molecular Formula: C26H28ClFN2O6
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.16
• IUPAC Name: 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C26H28ClFN2O6/c1-34-22-7-8-24(30-25(22)17-3-5-19(28)18(27)13-17)26(33,15-29)10-9-20(32)16-4-6-21(36-12-11-31)23(14-16)35-2/h3-8,13-14,31,33H,9-12,15,29H2,1-2H3
• InChIKey: FNZVULVSZCTMKU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 124.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 158090191) is 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.

What is the InChIKey of 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The InChIKey is FNZVULVSZCTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O6/c1-34-22-7-8-24(30-25(22)17-3-5-19(28)18(27)13-17)26(33,15-29)10-9-20(32)16-4-6-21(36-12-11-31)23(14-16)35-2/h3-8,13-14,31,33H,9-12,15,29H2,1-2H3.

What are the key properties of 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 518.97 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 158090191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).